# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:53:02 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-(2-aminophenyl)-2-oxidanylidene-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1C(=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 92K  92K  '2-(2-aminophenyl)-2-oxidanylidene-ethanoic acid'  ligand  19  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92K
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 92K  O10  O  OH1   0  -0.570   3.0028   0.3186  -0.7920
 92K  O11  O  O     0  -0.417   2.3822   1.0697   1.2284
 92K  C01  C  CR16  0  -0.281  -1.7787   1.8926  -0.1522
 92K  C02  C  CR16  0  -0.234  -2.8859   1.0329  -0.1466
 92K  C03  C  CR16  0  -0.338  -2.7289  -0.3256  -0.0464
 92K  C04  C  CR6   0   0.387  -1.4459  -0.9101   0.0536
 92K  C05  C  CR6   0  -0.115  -0.3166  -0.0414   0.0558
 92K  C06  C  CR16  0  -0.283  -0.5238   1.3494  -0.0506
 92K  C07  C  C     0   0.331   1.0270  -0.5717   0.1189
 92K  O08  O  O     0  -0.419   1.3306  -1.7549   0.1276
 92K  C09  C  C     0   0.428   2.2002   0.3975   0.2486
 92K  H1   H  HOH1  0   0.494   3.7824   0.8838  -0.6675
 92K  H2   H  HCR6  0   0.259  -1.9109   2.9621  -0.2330
 92K  H3   H  HCR6  0   0.268  -3.8852   1.4422  -0.2253
 92K  H4   H  HCR6  0   0.269  -3.5959  -0.9750  -0.0458
 92K  H5   H  HCR6  0   0.264   0.3247   2.0202  -0.0568
 92K  H6   H  HNH2  0   0.402  -2.1707  -2.8139   0.0982
 92K  H7   H  HNH2  0   0.411  -0.4489  -2.6965   0.1615
 92K  N12  N  NH2   0  -0.855  -1.3454  -2.2437   0.1547

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 92K  O11  C09  double    1.202  0.020  1.202
 92K  O10  C09  single    1.317  0.020  1.317
 92K  C09  C07  single    1.527  0.020  1.527
 92K  O08  C07  double    1.221  0.020  1.221
 92K  C07  C05  single    1.446  0.020  1.446
 92K  C05  C06  aromatic  1.410  0.020  1.410
 92K  C05  C04  aromatic  1.425  0.020  1.425
 92K  N12  C04  single    1.341  0.020  1.341
 92K  C06  C01  aromatic  1.371  0.020  1.371
 92K  C04  C03  aromatic  1.413  0.020  1.413
 92K  C01  C02  aromatic  1.402  0.020  1.402
 92K  C03  C02  aromatic  1.371  0.020  1.371
 92K  O10  H1   single    0.850  0.020  0.980
 92K  C01  H2   single    0.930  0.020  1.080
 92K  C02  H3   single    0.930  0.020  1.080
 92K  C03  H4   single    0.930  0.020  1.080
 92K  C06  H5   single    0.930  0.020  1.080
 92K  N12  H6   single    0.860  0.020  1.020
 92K  N12  H7   single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 92K  H1   O10  C09  110.68  3.000
 92K  H2   C01  C06  120.63  3.000
 92K  H2   C01  C02  120.71  3.000
 92K  C06  C01  C02  118.66  3.000
 92K  H3   C02  C03  119.05  3.000
 92K  H3   C02  C01  119.79  3.000
 92K  C03  C02  C01  121.16  3.000
 92K  H4   C03  C04  118.59  3.000
 92K  H4   C03  C02  120.15  3.000
 92K  C04  C03  C02  121.25  3.000
 92K  N12  C04  C05  123.15  3.000
 92K  N12  C04  C03  118.98  3.000
 92K  C05  C04  C03  117.87  3.000
 92K  C07  C05  C06  120.10  3.000
 92K  C06  C05  C04  119.00  3.000
 92K  C07  C05  C04  120.87  3.000
 92K  H5   C06  C05  119.78  3.000
 92K  H5   C06  C01  118.16  3.000
 92K  C05  C06  C01  122.06  3.000
 92K  C09  C07  O08  115.04  3.000
 92K  O08  C07  C05  125.91  3.000
 92K  C09  C07  C05  119.00  3.000
 92K  C07  C09  O11  122.72  3.000
 92K  C07  C09  O10  111.29  3.000
 92K  O11  C09  O10  125.84  3.000
 92K  H7   N12  H6   118.54  3.000
 92K  H7   N12  C04  121.04  3.000
 92K  H6   N12  C04  119.90  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 92K  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 92K  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 92K  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 92K  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 92K  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 92K  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 92K  CONST_07  C07  C05  C06  C01   180.00   0.0  0
 92K  CONST_08  N12  C04  C03  C02   180.00   0.0  0
 92K  CONST_09  C07  C05  C04  C03   180.00   0.0  0
 92K  CONST_10  N12  C04  C05  C06   180.00   0.0  0
 92K  CONST_11  H4   C03  C02  C01   180.00   0.0  0
 92K  CONST_12  H5   C06  C01  C02   180.00   0.0  0
 92K  CONST_13  H2   C01  C02  C03   180.00   0.0  0
 92K  CONST_14  H3   C02  C03  C04   180.00   0.0  0
 92K  CONST_15  H6   N12  C04  C03     0.00   0.0  0
 92K  CONST_16  H7   N12  C04  C03   180.00   0.0  0
 92K  CONST_17  H1   O10  C09  O11     0.00   0.0  0
 92K  Var_01    C09  C07  C05  C04  -174.42  30.0  2
 92K  Var_02    C05  C07  C09  O10  -117.63  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 92K  plan-1  C01  0.020
 92K  plan-1  C02  0.020
 92K  plan-1  C03  0.020
 92K  plan-1  C04  0.020
 92K  plan-1  C05  0.020
 92K  plan-1  C06  0.020
 92K  plan-1  C07  0.020
 92K  plan-1  H2   0.020
 92K  plan-1  H3   0.020
 92K  plan-1  H4   0.020
 92K  plan-1  H5   0.020
 92K  plan-1  N12  0.020
 92K  plan-2  C04  0.020
 92K  plan-2  H6   0.020
 92K  plan-2  H7   0.020
 92K  plan-2  N12  0.020
 92K  plan-3  C05  0.020
 92K  plan-3  C07  0.020
 92K  plan-3  O08  0.020
 92K  plan-3  C09  0.020
 92K  plan-4  O10  0.020
 92K  plan-4  O11  0.020
 92K  plan-4  C07  0.020
 92K  plan-4  C09  0.020
 92K  plan-4  H1   0.020

